[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride

C23H21ClF3N3O4 — CID 70434629

IUPAC[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
SMILESCC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccc(F)cc4)c3c2F)C2CCN1C2.Cl
InChIInChI=1S/C23H20F3N3O4.ClH/c1-12-9-28(15-6-7-27(12)10-15)21-17(25)8-16-20(19(21)26)29(14-4-2-13(24)3-5-14)11-18(22(16)30)33-23(31)32;/h2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,31,32);1H
InChIKeyMUNNTNSZSYCLFB-UHFFFAOYSA-N
MW495.89 g/mol
LogP4.17
Rot. Bonds3

About [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride

[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride (PubChem CID 70434629) has the molecular formula C23H21ClF3N3O4 and a molecular weight of 495.89 g/mol. Its IUPAC name is [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
PubChem CID70434629
Molecular FormulaC23H21ClF3N3O4
Molecular Weight495.89 g/mol
Exact Mass495.12
IUPAC Name[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
SMILESCC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccc(F)cc4)c3c2F)C2CCN1C2.Cl
InChIInChI=1S/C23H20F3N3O4.ClH/c1-12-9-28(15-6-7-27(12)10-15)21-17(25)8-16-20(19(21)26)29(14-4-2-13(24)3-5-14)11-18(22(16)30)33-23(31)32;/h2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,31,32);1H
InChIKeyMUNNTNSZSYCLFB-UHFFFAOYSA-N
XLogP4.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate
CID 67919967
[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67902622
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471654
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67938730
[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902303
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579

Frequently Asked Questions

What is the IUPAC name of [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride (CID 70434629) is [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride is CC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccc(F)cc4)c3c2F)C2CCN1C2.Cl.
What is the InChIKey of [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The InChIKey is MUNNTNSZSYCLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4.ClH/c1-12-9-28(15-6-7-27(12)10-15)21-17(25)8-16-20(19(21)26)29(14-4-2-13(24)3-5-14)11-18(22(16)30)33-23(31)32;/h2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,31,32);1H.
What are the key properties of [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride has a molecular weight of 495.89 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 70434629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).